Information card for entry 2236445

Structure parameters

• Common name: 4-cyanopyridinium hydrogen chloranilate
• Chemical name: 4-Cyanopyridinium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate
• Formula: C12 H6 Cl2 N2 O4
• Calculated formula: C12 H6 Cl2 N2 O4
• SMILES: N#Cc1cc[nH+]cc1.OC1=C(Cl)C(=O)C(=C(Cl)C1=O)[O-]
• Title of publication: A triclinic polymorph of 4-cyanopyridinium hydrogen chloranilate
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2830
• a: 9.3918 ± 0.0007 Å
• b: 10.6652 ± 0.0007 Å
• c: 13.9135 ± 0.0008 Å
• α: 111.803 ± 0.0018°
• β: 106.258 ± 0.003°
• γ: 90.416 ± 0.003°
• Cell volume: 1232.5 ± 0.14 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes